(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile

C27H20N4O2S — CID 135599332

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile (PubChem CID 135599332) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile
• PubChem CID: 135599332
• Molecular Formula: C27H20N4O2S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.13
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile
• SMILES: COc1ccc2c(-c3ccccc3)cc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nc2c1
• InChI: InChI=1S/C27H20N4O2S/c1-33-18-11-12-19-20(17-7-3-2-4-8-17)14-26(29-24(19)13-18)34-16-25(32)21(15-28)27-30-22-9-5-6-10-23(22)31-27/h2-14,32H,16H2,1H3,(H,30,31)/b25-21-
• InChIKey: UEHGZVMJOZYJRG-DAFNUICNSA-N
• XLogP: 6.37
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile (CID 135599332) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile.

What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile is COc1ccc2c(-c3ccccc3)cc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nc2c1.

What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile?

The InChIKey is UEHGZVMJOZYJRG-DAFNUICNSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-33-18-11-12-19-20(17-7-3-2-4-8-17)14-26(29-24(19)13-18)34-16-25(32)21(15-28)27-30-22-9-5-6-10-23(22)31-27/h2-14,32H,16H2,1H3,(H,30,31)/b25-21-.

What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile?

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile has a molecular weight of 464.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135599332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).